4-[(2,3-dichlorophenyl)sulfonyl-methylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-(2,2,2-trifluoroethyl)butanamide

C24H27Cl2F3N4O3S — CID 11713972

IUPAC4-[(2,3-dichlorophenyl)sulfonyl-methylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-(2,2,2-trifluoroethyl)butanamide
SMILESCN(CCCC(=O)N(CCc1ccc(C2=NCCN2)cc1)CC(F)(F)F)S(=O)(=O)c1cccc(Cl)c1Cl
InChIInChI=1S/C24H27Cl2F3N4O3S/c1-32(37(35,36)20-5-2-4-19(25)22(20)26)14-3-6-21(34)33(16-24(27,28)29)15-11-17-7-9-18(10-8-17)23-30-12-13-31-23/h2,4-5,7-10H,3,6,11-16H2,1H3,(H,30,31)
InChIKeyIVYKEGISTCRVBJ-UHFFFAOYSA-N
MW579.47 g/mol
LogP4.38
Rot. Bonds11

About 4-[(2,3-dichlorophenyl)sulfonyl-methylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-(2,2,2-trifluoroethyl)butanamide

4-[(2,3-dichlorophenyl)sulfonyl-methylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-(2,2,2-trifluoroethyl)butanamide (PubChem CID 11713972) has the molecular formula C24H27Cl2F3N4O3S and a molecular weight of 579.47 g/mol. Its IUPAC name is 4-[(2,3-dichlorophenyl)sulfonyl-methylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-(2,2,2-trifluoroethyl)butanamide.

Molecular Properties

Compound Name4-[(2,3-dichlorophenyl)sulfonyl-methylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-(2,2,2-trifluoroethyl)butanamide
PubChem CID11713972
Molecular FormulaC24H27Cl2F3N4O3S
Molecular Weight579.47 g/mol
Exact Mass578.11
IUPAC Name4-[(2,3-dichlorophenyl)sulfonyl-methylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-(2,2,2-trifluoroethyl)butanamide
SMILESCN(CCCC(=O)N(CCc1ccc(C2=NCCN2)cc1)CC(F)(F)F)S(=O)(=O)c1cccc(Cl)c1Cl
InChIInChI=1S/C24H27Cl2F3N4O3S/c1-32(37(35,36)20-5-2-4-19(25)22(20)26)14-3-6-21(34)33(16-24(27,28)29)15-11-17-7-9-18(10-8-17)23-30-12-13-31-23/h2,4-5,7-10H,3,6,11-16H2,1H3,(H,30,31)
InChIKeyIVYKEGISTCRVBJ-UHFFFAOYSA-N
XLogP4.38
TPSA82.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.47
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,3-dichlorophenyl)sulfonyl-methylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-(2,2,2-trifluoroethyl)butanamide?
The IUPAC name of 4-[(2,3-dichlorophenyl)sulfonyl-methylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-(2,2,2-trifluoroethyl)butanamide (CID 11713972) is 4-[(2,3-dichlorophenyl)sulfonyl-methylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-(2,2,2-trifluoroethyl)butanamide.
What is the SMILES notation for 4-[(2,3-dichlorophenyl)sulfonyl-methylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-(2,2,2-trifluoroethyl)butanamide?
The canonical SMILES for 4-[(2,3-dichlorophenyl)sulfonyl-methylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-(2,2,2-trifluoroethyl)butanamide is CN(CCCC(=O)N(CCc1ccc(C2=NCCN2)cc1)CC(F)(F)F)S(=O)(=O)c1cccc(Cl)c1Cl.
What is the InChIKey of 4-[(2,3-dichlorophenyl)sulfonyl-methylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-(2,2,2-trifluoroethyl)butanamide?
The InChIKey is IVYKEGISTCRVBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27Cl2F3N4O3S/c1-32(37(35,36)20-5-2-4-19(25)22(20)26)14-3-6-21(34)33(16-24(27,28)29)15-11-17-7-9-18(10-8-17)23-30-12-13-31-23/h2,4-5,7-10H,3,6,11-16H2,1H3,(H,30,31).
What are the key properties of 4-[(2,3-dichlorophenyl)sulfonyl-methylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-(2,2,2-trifluoroethyl)butanamide?
4-[(2,3-dichlorophenyl)sulfonyl-methylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-(2,2,2-trifluoroethyl)butanamide has a molecular weight of 579.47 g/mol, XLogP of 4.38, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,3-dichlorophenyl)sulfonyl-methylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-(2,2,2-trifluoroethyl)butanamide is sourced from PubChem (CID 11713972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).